Molecule card · MolClass #22828

4484

4484: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 22828
InChIKey: MJWDBCUSOIFRIS-NUSPTKLCSA-N
Canonical SMILES: NC(=N)N3CCCC(NC(=O)CN2CCCC(N)(Cc1ccccc1)C2(=O))C3(O)
Standard InChI: InChI=1S/C20H30N6O3/c21-19(22)26-11-4-8-15(17(26)28)24-16(27)13-25-10-5-9-20(23,18(25)29)12-14-6-2-1-3-7-14/h1-3,6-7,15,17,28H,4-5,8-13,23H2,(H3,21,22)(H,24,27)/t15-,17?,20-/m0/s1
Stored Murcko scaffold: c1ccc(cc1)CC2[CH]N(C[CH]NC3CNCCC3)CCC2

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

661#19171
669#19179
2444#20891
3848#22220

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 148.77 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 402.491 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.669; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 4484